Capsianoside IV
PubChem CID: 131751076
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| Compound Synonyms | Capsianoside IV, Capsianside IV, (2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid, (2E,6E,10E)-14-((4,5-dihydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate, (2E,6E,10E)-14-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid, (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate, CHEBI:168476 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Description | Constituent of Capsicum annuum. Capsianoside IV is found in many foods, some of which are herbs and spices, pepper (c. annuum), green bell pepper, and orange bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Molecular Formula | C32H52O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZULENLOKOXFRW-MZKRGWHTSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 17.0 |
| Synonyms | Capsianoside IV, Capsianside IV, (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate |
| Compound Name | Capsianoside IV |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -3.9439810000000017 |
| Inchi | InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+ |
| Smiles | C/C(=C\CC/C(=C/CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)/C)/CC/C=C(\C)/C(=O)O |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Sophorolipids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all